LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 2-d LJ flow simulation

dimension	2
boundary	p s p

atom_style	atomic
neighbor	0.3 bin
neigh_modify	delay 5

# create geometry

lattice		hex 0.7
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
region		box block 0 20 0 10 -0.25 0.25
create_box	3 box
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
  2 by 2 by 1 MPI processor grid
create_atoms	1 box
Created 420 atoms
  Time spent = 0.00031805 secs

mass		1 1.0
mass		2 1.0
mass		3 1.0

# LJ potentials

pair_style	lj/cut 1.12246
pair_coeff	* * 1.0 1.0 1.12246

# define groups

region	     1 block INF INF INF 1.25 INF INF
group	     lower region 1
60 atoms in group lower
region	     2 block INF INF 8.75 INF INF INF
group	     upper region 2
60 atoms in group upper
group	     boundary union lower upper
120 atoms in group boundary
group	     flow subtract all boundary
300 atoms in group flow

set	     group lower type 2
  60 settings made for type
set	     group upper type 3
  60 settings made for type

# initial velocities

compute	     mobile flow temp
velocity     flow create 1.0 482748 temp mobile
fix	     1 all nve
fix	     2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify   2 temp mobile

# Couette flow

#velocity     lower set 0.0 0.0 0.0
#velocity     upper set 3.0 0.0 0.0
#fix	     3 boundary setforce 0.0 0.0 0.0
#fix	     4 all enforce2d

# Poiseuille flow

velocity     boundary set 0.0 0.0 0.0
fix	     3 lower setforce 0.0 0.0 0.0
fix	     4 upper setforce 0.0 NULL 0.0
fix	     5 upper aveforce 0.0 -1.0 0.0
fix	     6 flow addforce 0.5 0.0 0.0
fix	     7 all enforce2d

# Run

timestep	0.003
thermo		500
thermo_modify	temp mobile
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

#dump		1 all atom 500 dump.flow

#dump		2 all image 100 image.*.jpg type type #		zoom 1.6 adiam 1.5
#dump_modify	2 pad 5

#dump		3 all movie 100 movie.mpg type type #		zoom 1.6 adiam 1.5
#dump_modify	3 pad 5

run		10000
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.42246
  ghost atom cutoff = 1.42246
  binsize = 0.71123, bins = 37 32 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.048 | 3.048 | 3.048 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0            1            0            0   0.71190476   0.52314537    571.54286 
     500    1.0758737  -0.36090417            0   0.40501541    2.7822308     575.0659 
    1000            1  -0.35701441            0   0.35489035    2.0575313    585.71407 
    1500    1.2368663  -0.37709732            0   0.50343367    1.4865879      587.193 
    2000            1  -0.39362939            0   0.31827537       1.4236     578.9418 
    2500    1.2272957  -0.42381899            0   0.44989866     1.454461    570.15856 
    3000            1  -0.49143418            0   0.22047058    1.5345944    554.98632 
    3500    1.2444907  -0.59761906            0   0.28833979    1.8753537    537.01597 
    4000            1  -0.70389808            0  0.008006681    2.1377407    521.46953 
    4500    1.2086391  -0.73613601            0   0.12429994    2.8118471    507.60191 
    5000            1  -0.82025509            0  -0.10835033    2.9561662    501.69891 
    5500    1.2136337  -0.75490689            0   0.10908471    2.7434794    505.27439 
    6000            1  -0.69627045            0  0.015634317    2.4524175    508.59669 
    6500     1.207632  -0.68640835            0   0.17331064    2.2238608    515.69996 
    7000            1  -0.69036919            0   0.02153557    2.2262384    515.59362 
    7500    1.2071424  -0.70836083            0   0.15100956    2.1631657    513.88454 
    8000            1  -0.72087298            0 -0.0089682187    2.2520771    509.87373 
    8500    1.2046939  -0.75634562            0   0.10128171    2.2433251    505.69974 
    9000            1   -0.8200207            0  -0.10811593    2.6210027    502.60511 
    9500    1.2167146  -0.77385956            0  0.092325373    2.5938179    500.86068 
   10000            1  -0.73082779            0 -0.018923029     2.735112    505.69856 
Loop time of 0.208663 on 4 procs for 10000 steps with 420 atoms

Performance: 12421919.467 tau/day, 47924.072 timesteps/s
95.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.031368   | 0.032216   | 0.033688   |   0.5 | 15.44
Neigh   | 0.0093348  | 0.0097306  | 0.010144   |   0.3 |  4.66
Comm    | 0.059824   | 0.065823   | 0.07057    |   1.8 | 31.55
Output  | 0.00033283 | 0.00043827 | 0.00073981 |   0.0 |  0.21
Modify  | 0.067317   | 0.071492   | 0.075636   |   1.3 | 34.26
Other   |            | 0.02896    |            |       | 13.88

Nlocal:    105 ave 106 max 103 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost:    44.75 ave 47 max 44 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Neighs:    277 ave 296 max 255 min
Histogram: 1 0 1 0 0 0 0 0 0 2

Total # of neighbors = 1108
Ave neighs/atom = 2.6381
Neighbor list builds = 564
Dangerous builds = 0
Total wall time: 0:00:00
